Submission information
Submission Number: 24
Submission ID: 41
Submission UUID: 910ed484-d223-42da-b476-54f0198a7b3a
Submission URI: /form/project
Created: Tue, 09/03/2019 - 13:53
Completed: Tue, 09/03/2019 - 13:55
Changed: Fri, 03/05/2021 - 13:21
Remote IP address: 130.215.55.243
Submitted by: Saritha Nellutla
Language: English
Is draft: No
Webform: Project
| Project Title | Developing Computational Labs for Upper Level Physical Chemistry II Course |
|---|---|
| Program | Northeast |
| Project Leader | Saritha Nellutla |
| snellutla@bridgew.edu | |
| Mobile Phone | (850) 321-5434 |
| Work Phone | (508) 531-3946 |
| Mentor(s) | |
| Student-facilitator(s) | Nicholas Colella |
| Mentee(s) | |
| Project Description | Out of all the upper level chemistry courses, physical chemistry is the only course that provides an in-depth insight into the fundamental principles underpinning the concepts taught in various sub-disciplines of chemistry. Further, physical chemistry provides a connection between microscopic and macroscopic worlds of chemistry through mathematical models and experimental methods to test the validity of those models. Therefore, computational techniques are a perfect vehicle to teach content of physical chemistry course to undergraduate students. Additionally, American Chemical Society recommends computational chemistry to be incorporated into undergraduate chemistry curriculum. At Bridgewater State University (BSU) physical chemistry is a two-semester course referred to as 'physical chemistry I' and 'physical chemistry II'. While the overarching goal is to develop computational experiments (referred to as 'dry-labs'), project proposed here focuses on designing and developing dry labs for 'Physical Chemistry II' course at BSU. The inherently theoretical nature of this course along with its connection to wide range of spectroscopic techniques commonly used by chemists and physicists makes this course a perfect choice for assessing BSU students' reception to the idea of dry labs. It should be noted that there are no computational experiments in the current physical chemistry curriculum (both I and II) at BSU. The proposed project focuses on developing 4 - 6 computational experiments to be introduced (in spring 2018) as either stand-alone dry-lab experiments or accompany currently existing experiments. These dry labs will be developed on Gaussian 09 platform, which is currently installed on C3DDB server at MGHPCC. Finally, I also expect to make these experiments available to other New England instructors teaching physical chemistry II or equivalent course interested in incorporating computational chemistry into their curriculum. |
| Project Deliverables | Since this project involves designing, developing and implementing computational experiments, it will be carried over in two phases. Phase I (September 2017 - November 2017) involves designing and developing the computational experiments. Since development of each computational experiment involves multiple components, realistic goal is to develop five experiments one of which will be on introducing computational chemistry concepts. I would like to note that the realistic goal described is based on the assumption that the student working on this project is familiar with Gaussian or can learn it in a short time period. Phase II (January 2018 - April 2018) involves implementing these experiments and collecting assessment data. Assessment questionnaire will be developed in collaboration with BSU's 'Office of Teaching and Learning' and/or 'Office of Assessment'. |
| Project Deliverables | |
| Student Research Computing Facilitator Profile | Either an undergraduate majoring in chemistry or a graduate student with chemistry as a field of study can do the project. Following qualifications are highly desirable: (a) If undergraduate student, has taken physical chemistry courses; (b) knowledge of computational modeling, preferably in chemistry; (c) experience with Gaussian computational software; (d) experience with unix/linux OS. |
| Mentee Research Computing Profile | |
| Student Facilitator Programming Skill Level | |
| Mentee Programming Skill Level | |
| Project Institution | Bridgewater State University |
| Project Address | Department of Chemical Sciences, Dana Mohler-Faria Science and Mathematics Building 24 Park Avenue 24 Park Avenue Bridgewater, Massachusetts. 02324 |
| Anchor Institution | NE-MGHPCC |
| Preferred Start Date | 09/01/2017 |
| Start as soon as possible. | |
| Project Urgency | Already behind3Start date is flexible |
| Expected Project Duration (in months) | |
| Launch Presentation | |
| Launch Presentation Date | |
| Wrap Presentation | |
| Wrap Presentation Date | |
| Project Milestones | |
| Github Contributions | |
| Planned Portal Contributions (if any) | Finished modules will reside on the portal after publication of article(s) referenced below. |
| Planned Publications (if any) | Computational experiments developed under this project along with the assessment data will be published in a peer reviewed journal such as Journal of Chemical Education. |
| What will the student learn? | Saritha needs to update |
| What will the mentee learn? | |
| What will the Cyberteam program learn from this project? | |
| HPC resources needed to complete this project? | |
| Notes | If possible, I would like to work with a "mentor" who has experience with Gaussian/GaussView or similar computational software. |
| What is the impact on the development of the principal discipline(s) of the project? | |
| What is the impact on other disciplines? | |
| Is there an impact physical resources that form infrastructure? | |
| Is there an impact on the development of human resources for research computing? | |
| Is there an impact on institutional resources that form infrastructure? | |
| Is there an impact on information resources that form infrastructure? | |
| Is there an impact on technology transfer? | |
| Is there an impact on society beyond science and technology? | |
| Lessons Learned | |
| Overall results |